3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid

C14H17N3O3 — CID 83967729

IUPAC3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCOCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17N3O3/c1-16-12-8-10(14(18)19)2-3-11(12)15-13(16)9-17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyQIJDDIKXPHPIJW-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.10
Rot. Bonds3

About 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid

3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 83967729) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID83967729
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCOCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17N3O3/c1-16-12-8-10(14(18)19)2-3-11(12)15-13(16)9-17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyQIJDDIKXPHPIJW-UHFFFAOYSA-N
XLogP1.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane
CID 164601404
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
CID 164601916
4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholine
CID 851996
6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane
CID 164602347
3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
CID 166113957
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 159485240
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
1-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142185582

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid (CID 83967729) is 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid is Cn1c(CN2CCOCC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is QIJDDIKXPHPIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-12-8-10(14(18)19)2-3-11(12)15-13(16)9-17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 83967729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).